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3.1 MOLECULAR MECHANICS The goal of molecular mechanics is to predict the detailed structure and physical properties of molecules. Examples of physical properties that can be calculated include enthalpies of formation, entropies, dipole moments, and strain energies. Molecular mechanics calculates the energy of a molecule and then the bond lengths and angles are adjusted to obtain the minimum energy structure. 3.1.1 Interparticle Interactions The most fundamental approach is to attempt to calculate the interparticle interactions from first principles by solving the electronic Schrödinger equation H E (3.1) for the electronic energy at each nuclear configuration. Many methods for doing this are available but three of the more commonly used types are passed upon density functional theory, molecular orbital theory and valence bond theory. The last two are first principles or ab initio methods in the sense that they attempt to solve the Schrödinger equation with as few assumptions as possible. Although these methods can give very accurate results in many circumstances, they are expensive and hence cheaper alternatives have been developed. One way of making progress is to drop the restriction of performing first- principles calculations and seek ways of simplifying the ab initio methods outlined above. These so called semi-empirical methods have the same overall formalism as that of the ab initio but they approximate various time-consuming parts of the calculation with simpler approaches. Of course, because approximations have been introduced, the methods must be calibrated to ensure that the results they produce are meaningful. This often means that the values of various empirical parameters in the 27PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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